GENERAL INFO

Title: 000154035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.27666638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5882 -2.9070 -0.2703 3.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0700 -111.3583 -119.0404 -11.1194 6.3484 -0.5234

JOB |

Energies

Energy Value Units
SCF Done: -1030.27667433 Eh
Zero-point correction 0.276714 Eh
Thermal correction to Energy 0.295629 Eh
Thermal correction to Enthalpy 0.296573 Eh
Thermal correction to Gibbs Free Energy 0.228079 Eh
Sum of electronic and zero-point Energies -1029.999961 Eh
Sum of electronic and thermal Energies -1029.981045 Eh
Sum of electronic and thermal Enthalpies -1029.980101 Eh
Sum of electronic and thermal Free Energies -1030.048596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 2.5084 1.1028 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0891 -113.4365 -118.8811 10.5442 -2.8421 1.8771

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